(4-Fluorophenyl)[4-(2-methoxyphenyl)piperazin-1-yl]methanone , CAS No.326902-20-9

CAS: 326902-20-9 Cat. No.: F1253829 Molecular Weight: 314.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC=C(C=C3)F
• IUPAC Name: (4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• InChIKey: IURXARZDJXFYOM-UHFFFAOYSA-N
• INCHI: 1S/C18H19FN2O2/c1-23-17-5-3-2-4-16(17)20-10-12-21(13-11-20)18(22)14-6-8-15(19)9-7-14/h2-9H,10-13H2,1H3
• Molecular Weight: 314.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines 4-halobenzoic acids and derivatives Aminophenyl ethers Methoxyanilines Benzamides Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Amine - Organofluoride - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 314.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 314.143 Da
• Monoisotopic Mass: 314.143 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1